REMARK Name = BDB005251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.007 0.884 -0.043 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.024 0.163 -0.738 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.167 0.618 -0.260 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.625 0.418 -0.438 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.123 1.509 0.466 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.085 2.256 1.075 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.153 3.239 1.795 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.125 1.635 0.596 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.457 1.813 0.735 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.503 1.822 0.592 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.113 2.103 1.834 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.404 2.015 3.161 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.478 2.452 1.869 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.245 2.480 0.706 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.649 2.167 -0.506 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.583 2.193 -1.952 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.294 1.842 -0.567 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.127 -0.951 0.018 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.931 -1.781 -0.800 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.350 -1.400 -2.195 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.388 -3.015 -0.296 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.047 -3.436 0.987 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.613 -4.952 1.570 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.254 -2.636 1.797 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.803 -1.406 1.318 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.098 -0.513 0.101 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.457 0.704 -0.172 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.242 1.802 -0.547 0.00 0.00 +0.015 A ATOM 29 C LIG 1 5.627 1.677 -0.692 0.00 0.00 +0.007 A ATOM 30 C LIG 1 6.258 0.450 -0.451 0.00 0.00 -0.019 A ATOM 31 C LIG 1 5.479 -0.649 -0.066 0.00 0.00 +0.052 A BRANCH 26 33 ATOM 32 C LIG 1 3.271 -1.662 1.906 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.389 -1.625 0.481 0.00 0.00 -0.494 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.743 0.297 -0.638 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 8.030 -0.290 -1.900 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 7.213 -0.276 -2.428 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.265 -0.760 -1.842 0.00 0.00 +0.083 C ATOM 38 C LIG 1 0.769 -2.177 -1.564 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.718 -0.220 -3.165 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7